2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid

C22H24F3NO5S — CID 44600918

IUPAC2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)C)cc1CSCC(F)(F)F
InChIInChI=1S/C22H24F3NO5S/c1-13(2)21(29)26-16-5-7-17(15(10-16)11-32-12-22(23,24)25)31-19-8-14(9-20(27)28)4-6-18(19)30-3/h4-8,10,13H,9,11-12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyHISUJZKDUZOYMS-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.50
Rot. Bonds10

About 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid

2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid (PubChem CID 44600918) has the molecular formula C22H24F3NO5S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
PubChem CID44600918
Molecular FormulaC22H24F3NO5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC Name2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)C)cc1CSCC(F)(F)F
InChIInChI=1S/C22H24F3NO5S/c1-13(2)21(29)26-16-5-7-17(15(10-16)11-32-12-22(23,24)25)31-19-8-14(9-20(27)28)4-6-18(19)30-3/h4-8,10,13H,9,11-12H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyHISUJZKDUZOYMS-UHFFFAOYSA-N
XLogP5.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[3-[4-(2-chloroethylcarbamoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372726
CID 71268580
CID 71268580
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
ethyl 2-[3-[4-amino-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 58372871
2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662158
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662151
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid
CID 89107575
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 44539529
N-[3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 19644382

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid (CID 44600918) is 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)C)cc1CSCC(F)(F)F.
What is the InChIKey of 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid?
The InChIKey is HISUJZKDUZOYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5S/c1-13(2)21(29)26-16-5-7-17(15(10-16)11-32-12-22(23,24)25)31-19-8-14(9-20(27)28)4-6-18(19)30-3/h4-8,10,13H,9,11-12H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid?
2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid has a molecular weight of 471.50 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 44600918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).